2-(1'-bromo-5'-oxospiro[1,3-dioxolane-2,7'-6H-cyclopenta[c]pyridine]-4'-yl)oxy-5-fluorobenzonitrile

C17H10BrFN2O4 — CID 175702791

IUPAC2-(1'-bromo-5'-oxospiro[1,3-dioxolane-2,7'-6H-cyclopenta[c]pyridine]-4'-yl)oxy-5-fluorobenzonitrile
SMILESN#Cc1cc(F)ccc1Oc1cnc(Br)c2c1C(=O)CC21OCCO1
InChIInChI=1S/C17H10BrFN2O4/c18-16-15-14(11(22)6-17(15)23-3-4-24-17)13(8-21-16)25-12-2-1-10(19)5-9(12)7-20/h1-2,5,8H,3-4,6H2
InChIKeyHSGKCFXEMBFTOK-UHFFFAOYSA-N
MW405.18 g/mol
LogP3.43
Rot. Bonds2

About 2-(1'-bromo-5'-oxospiro[1,3-dioxolane-2,7'-6H-cyclopenta[c]pyridine]-4'-yl)oxy-5-fluorobenzonitrile

2-(1'-bromo-5'-oxospiro[1,3-dioxolane-2,7'-6H-cyclopenta[c]pyridine]-4'-yl)oxy-5-fluorobenzonitrile (PubChem CID 175702791) has the molecular formula C17H10BrFN2O4 and a molecular weight of 405.18 g/mol. Its IUPAC name is 2-(1'-bromo-5'-oxospiro[1,3-dioxolane-2,7'-6H-cyclopenta[c]pyridine]-4'-yl)oxy-5-fluorobenzonitrile.

Molecular Properties

Compound Name2-(1'-bromo-5'-oxospiro[1,3-dioxolane-2,7'-6H-cyclopenta[c]pyridine]-4'-yl)oxy-5-fluorobenzonitrile
PubChem CID175702791
Molecular FormulaC17H10BrFN2O4
Molecular Weight405.18 g/mol
Exact Mass403.98
IUPAC Name2-(1'-bromo-5'-oxospiro[1,3-dioxolane-2,7'-6H-cyclopenta[c]pyridine]-4'-yl)oxy-5-fluorobenzonitrile
SMILESN#Cc1cc(F)ccc1Oc1cnc(Br)c2c1C(=O)CC21OCCO1
InChIInChI=1S/C17H10BrFN2O4/c18-16-15-14(11(22)6-17(15)23-3-4-24-17)13(8-21-16)25-12-2-1-10(19)5-9(12)7-20/h1-2,5,8H,3-4,6H2
InChIKeyHSGKCFXEMBFTOK-UHFFFAOYSA-N
XLogP3.43
TPSA81.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.18
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-(2-cyano-4-fluorophenoxy)-6-fluorobenzoic acid
CID 107016444
2-[(2,2-difluoro-7-methylsulfonyl-1-oxo-3H-inden-4-yl)oxy]-5-fluorobenzonitrile
CID 161477085
5-fluoro-2-(2-nitrophenoxy)benzonitrile
CID 63668372
2-(2-amino-6-fluorophenoxy)-5-fluorobenzonitrile
CID 113458317
3-[(1-bromo-7-oxo-5,6-dihydrocyclopenta[c]pyridin-4-yl)oxy]-5-fluorobenzonitrile
CID 156705570
2-[(5-chloro-3-pyridinyl)oxy]-5-fluorobenzonitrile
CID 64602529
2-(2-tert-butylphenoxy)-5-fluorobenzonitrile
CID 63668027
3-fluoro-5-[6'-fluoro-5'-oxo-1'-(trifluoromethyl)spiro[1,3-dioxolane-2,7'-6H-cyclopenta[c]pyridine]-4'-yl]oxybenzonitrile
CID 122515057
3-cyano-4-(2-fluorophenoxy)-N-(5-fluoro-2-pyridinyl)benzenesulfonamide
CID 118009901
4-fluoro-2-[(1-oxo-2,3-dihydroinden-4-yl)oxymethyl]benzonitrile
CID 103759988
5-fluoro-2-(2-fluoro-5-methylphenoxy)benzonitrile
CID 64855784
2-[(2-bromo-3-nitrophenoxy)methyl]-4-fluorobenzonitrile
CID 107903539

Frequently Asked Questions

What is the IUPAC name of 2-(1'-bromo-5'-oxospiro[1,3-dioxolane-2,7'-6H-cyclopenta[c]pyridine]-4'-yl)oxy-5-fluorobenzonitrile?
The IUPAC name of 2-(1'-bromo-5'-oxospiro[1,3-dioxolane-2,7'-6H-cyclopenta[c]pyridine]-4'-yl)oxy-5-fluorobenzonitrile (CID 175702791) is 2-(1'-bromo-5'-oxospiro[1,3-dioxolane-2,7'-6H-cyclopenta[c]pyridine]-4'-yl)oxy-5-fluorobenzonitrile.
What is the SMILES notation for 2-(1'-bromo-5'-oxospiro[1,3-dioxolane-2,7'-6H-cyclopenta[c]pyridine]-4'-yl)oxy-5-fluorobenzonitrile?
The canonical SMILES for 2-(1'-bromo-5'-oxospiro[1,3-dioxolane-2,7'-6H-cyclopenta[c]pyridine]-4'-yl)oxy-5-fluorobenzonitrile is N#Cc1cc(F)ccc1Oc1cnc(Br)c2c1C(=O)CC21OCCO1.
What is the InChIKey of 2-(1'-bromo-5'-oxospiro[1,3-dioxolane-2,7'-6H-cyclopenta[c]pyridine]-4'-yl)oxy-5-fluorobenzonitrile?
The InChIKey is HSGKCFXEMBFTOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10BrFN2O4/c18-16-15-14(11(22)6-17(15)23-3-4-24-17)13(8-21-16)25-12-2-1-10(19)5-9(12)7-20/h1-2,5,8H,3-4,6H2.
What are the key properties of 2-(1'-bromo-5'-oxospiro[1,3-dioxolane-2,7'-6H-cyclopenta[c]pyridine]-4'-yl)oxy-5-fluorobenzonitrile?
2-(1'-bromo-5'-oxospiro[1,3-dioxolane-2,7'-6H-cyclopenta[c]pyridine]-4'-yl)oxy-5-fluorobenzonitrile has a molecular weight of 405.18 g/mol, XLogP of 3.43, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1'-bromo-5'-oxospiro[1,3-dioxolane-2,7'-6H-cyclopenta[c]pyridine]-4'-yl)oxy-5-fluorobenzonitrile is sourced from PubChem (CID 175702791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).